3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride

C8H10ClF3N2O2S2 — CID 116617186

IUPAC3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride
SMILESCc1nn(CCSC(F)(F)F)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C8H10ClF3N2O2S2/c1-5-7(18(9,15)16)6(2)14(13-5)3-4-17-8(10,11)12/h3-4H2,1-2H3
InChIKeyAZOCWUGXLJJDMQ-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.68
Rot. Bonds4

About 3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride

3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride (PubChem CID 116617186) has the molecular formula C8H10ClF3N2O2S2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride
PubChem CID116617186
Molecular FormulaC8H10ClF3N2O2S2
Molecular Weight322.76 g/mol
Exact Mass321.98
IUPAC Name3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride
SMILESCc1nn(CCSC(F)(F)F)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C8H10ClF3N2O2S2/c1-5-7(18(9,15)16)6(2)14(13-5)3-4-17-8(10,11)12/h3-4H2,1-2H3
InChIKeyAZOCWUGXLJJDMQ-UHFFFAOYSA-N
XLogP2.68
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride (CID 116617186) is 3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride is Cc1nn(CCSC(F)(F)F)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride?
The InChIKey is AZOCWUGXLJJDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2O2S2/c1-5-7(18(9,15)16)6(2)14(13-5)3-4-17-8(10,11)12/h3-4H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride?
3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride has a molecular weight of 322.76 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 116617186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).